(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C19H25N3O4 — CID 7347778

IUPAC(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)[C@H](c1cccc(OC)c1OC)NC(=O)N2C
InChIInChI=1S/C19H25N3O4/c1-5-6-10-22-11-13-15(18(22)23)16(20-19(24)21(13)2)12-8-7-9-14(25-3)17(12)26-4/h7-9,16H,5-6,10-11H2,1-4H3,(H,20,24)/t16-/m0/s1
InChIKeyDUOQQMQOSNFPTB-INIZCTEOSA-N
MW359.43 g/mol
LogP2.30
Rot. Bonds6

About (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7347778) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7347778
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCN1CC2=C(C1=O)[C@H](c1cccc(OC)c1OC)NC(=O)N2C
InChIInChI=1S/C19H25N3O4/c1-5-6-10-22-11-13-15(18(22)23)16(20-19(24)21(13)2)12-8-7-9-14(25-3)17(12)26-4/h7-9,16H,5-6,10-11H2,1-4H3,(H,20,24)/t16-/m0/s1
InChIKeyDUOQQMQOSNFPTB-INIZCTEOSA-N
XLogP2.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(3-methylbutyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7396252
N-cyclopropyl-2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42873813
6-butyl-4-(2-chlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 24715649
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004718
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
CID 46075656
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
(4S)-6-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7289262
2-[(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004696
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3,4-dimethylphenyl)acetamide
CID 46075644
4-(2,3-dimethoxyphenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580736
4-(2,3-dimethoxyphenyl)-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873808
(4S)-4-(2-methoxyphenyl)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7499145

Frequently Asked Questions

What is the IUPAC name of (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7347778) is (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCCCN1CC2=C(C1=O)[C@H](c1cccc(OC)c1OC)NC(=O)N2C.
What is the InChIKey of (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DUOQQMQOSNFPTB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-6-10-22-11-13-15(18(22)23)16(20-19(24)21(13)2)12-8-7-9-14(25-3)17(12)26-4/h7-9,16H,5-6,10-11H2,1-4H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 359.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-butyl-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7347778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).